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BioLiP

PDB CCD ID: WS5
Number of entries in BioLiP: 1
Chemical formula: C25 H33 F N4 O4 S
InChI: InChI=1S/C25H33FN4O4S/c1-18(2)14-22(24(31)28-16-20-6-5-12-27-15-20)29-25(32)23-7-3-4-13-30(23)35(33,34)17-19-8-10-21(26)11-9-19/h5-6,8-12,15,18,22-23H,3-4,7,13-14,16-17H2,1-2H3,(H,28,31)(H,29,32)/t22-,23-/m0/s1
InChIKey: SOAYYWKJGVKGEN-GOTSBHOMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NCc1cccnc1)NC(=O)C2CCCCN2S(=O)(=O)Cc3ccc(cc3)F
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)NCc1cccnc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccc(cc3)F
CACTVS 3.385CC(C)C[CH](NC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3
Name:(2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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